3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C34H54N2O6 — CID 19893679

About 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893679) has the molecular formula C34H54N2O6 and a molecular weight of 586.81 g/mol. Its IUPAC name is 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893679
• Molecular Formula: C34H54N2O6
• Molecular Weight: 586.81 g/mol
• Exact Mass: 586.40
• IUPAC Name: 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCC(CCc1ccccc1)C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1
• InChI: InChI=1S/C34H54N2O6/c1-6-7-8-13-18-26(20-19-25-16-11-9-12-17-25)30(39)36-34(21-14-10-15-22-34)27(23-28(37)38)35-31(40)29-32(2,3)24-41-33(4,5)42-29/h9,11-12,16-17,26-27,29H,6-8,10,13-15,18-24H2,1-5H3,(H,35,40)(H,36,39)(H,37,38)
• InChIKey: AIAIANJOOLYLIF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.81
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893679) is 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCC(CCc1ccccc1)C(=O)NC1(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)CCCCC1.

What is the InChIKey of 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is AIAIANJOOLYLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O6/c1-6-7-8-13-18-26(20-19-25-16-11-9-12-17-25)30(39)36-34(21-14-10-15-22-34)27(23-28(37)38)35-31(40)29-32(2,3)24-41-33(4,5)42-29/h9,11-12,16-17,26-27,29H,6-8,10,13-15,18-24H2,1-5H3,(H,35,40)(H,36,39)(H,37,38).

What are the key properties of 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 586.81 g/mol, XLogP of 6.16, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(2-phenylethyl)octanoylamino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).